Hi Gottfried, I was wondering what happens if you make a Polder omit map for
the HEPES? I am also curious, if the extra positive density is for missing bulk
solvent with ligand of occupany 0.5, do you observe the density with ligand
present at 0.5 occupancy to be more diffuse than with no liga
You guessed right. Bulk solvent does not get a localized "occupancy".
It is set to "0" anywhere near modeled atoms, even if those atoms have
an occupancy of 0.01. Yes, it might seem sensible to do "occupancy" for
the bulk, but in practice it is tricky. I tried my hand at a "fuzzy"
bulk solve
